CID 51034340

4-(3-iodo-1-isopropyl-1h-pyrazol-4-yl)pyrimidin-2-ol

Structural Information

Molecular Formula
C10H11IN4O
SMILES
CC(C)N1C=C(C(=N1)I)C2=CC=NC(=O)N2
InChI
InChI=1S/C10H11IN4O/c1-6(2)15-5-7(9(11)14-15)8-3-4-12-10(16)13-8/h3-6H,1-2H3,(H,12,13,16)
InChIKey
CLKDOEFITZFAQG-UHFFFAOYSA-N
Compound name
6-(3-iodo-1-propan-2-ylpyrazol-4-yl)-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

329.99777 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.00505 150.1
[M+Na]+ 352.98699 153.4
[M-H]- 328.99049 144.3
[M+NH4]+ 348.03159 159.8
[M+K]+ 368.96093 155.0
[M+H-H2O]+ 312.99503 137.9
[M+HCOO]- 374.99597 164.2
[M+CH3COO]- 389.01162 195.0
[M+Na-2H]- 350.97244 142.2
[M]+ 329.99722 147.7
[M]- 329.99832 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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